4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol

C82H68ClN6O9P — CID 161486256

IUPAC4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol
SMILESCOC(=O)c1cccc2[nH]ccc12.COC(=O)c1cccc2c1ccn2-c1ccccc1.ClCc1cccc2c1ccn2-c1ccccc1.O=C(Nc1ccc2ccccc2c1)C(c1cccc2c1ccn2-c1ccccc1)P(=O)(O)O.OCc1cccc2c1ccn2-c1ccccc1
InChIInChI=1S/C26H21N2O4P.C16H13NO2.C15H12ClN.C15H13NO.C10H9NO2/c29-26(27-20-14-13-18-7-4-5-8-19(18)17-20)25(33(30,31)32)23-11-6-12-24-22(23)15-16-28(24)21-9-2-1-3-10-21;1-19-16(18)14-8-5-9-15-13(14)10-11-17(15)12-6-3-2-4-7-12;16-11-12-5-4-8-15-14(12)9-10-17(15)13-6-2-1-3-7-13;17-11-12-5-4-8-15-14(12)9-10-16(15)13-6-2-1-3-7-13;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h1-17,25H,(H,27,29)(H2,30,31,32);2-11H,1H3;1-10H,11H2;1-10,17H,11H2;2-6,11H,1H3
InChIKeyWEZYXZYMQSDPHQ-UHFFFAOYSA-N
MW1347.91 g/mol
LogP18.50
Rot. Bonds12

About 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol

4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol (PubChem CID 161486256) has the molecular formula C82H68ClN6O9P and a molecular weight of 1347.91 g/mol. Its IUPAC name is 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol.

Molecular Properties

Compound Name4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol
PubChem CID161486256
Molecular FormulaC82H68ClN6O9P
Molecular Weight1347.91 g/mol
Exact Mass1346.45
IUPAC Name4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol
SMILESCOC(=O)c1cccc2[nH]ccc12.COC(=O)c1cccc2c1ccn2-c1ccccc1.ClCc1cccc2c1ccn2-c1ccccc1.O=C(Nc1ccc2ccccc2c1)C(c1cccc2c1ccn2-c1ccccc1)P(=O)(O)O.OCc1cccc2c1ccn2-c1ccccc1
InChIInChI=1S/C26H21N2O4P.C16H13NO2.C15H12ClN.C15H13NO.C10H9NO2/c29-26(27-20-14-13-18-7-4-5-8-19(18)17-20)25(33(30,31)32)23-11-6-12-24-22(23)15-16-28(24)21-9-2-1-3-10-21;1-19-16(18)14-8-5-9-15-13(14)10-11-17(15)12-6-3-2-4-7-12;16-11-12-5-4-8-15-14(12)9-10-17(15)13-6-2-1-3-7-13;17-11-12-5-4-8-15-14(12)9-10-16(15)13-6-2-1-3-7-13;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h1-17,25H,(H,27,29)(H2,30,31,32);2-11H,1H3;1-10H,11H2;1-10,17H,11H2;2-6,11H,1H3
InChIKeyWEZYXZYMQSDPHQ-UHFFFAOYSA-N
XLogP18.50
TPSA194.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.91
LogP ≤ 518.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol with MolForge

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Related Compounds

5-methyl-1H-indene;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole;6-methyl-1H-indole;6-methyl-3H-indole;2-methyl-1H-indole-5-carboxylic acid;5-methyl-1H-isoindole;methyl 2-methyl-1H-indole-5-carboxylate
CID 157266905
4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[3-naphthalen-2-yl-2-oxo-1-(1-phenylindol-4-yl)propyl]phosphonic acid;(1-phenylindol-4-yl)methanol
CID 158379491
3-chloro-2-(chloromethyl)prop-1-ene;bis(3-cyclohexyl-12-(hydroxymethyl)-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid);methyl 3-cyclohexyl-2-(1H-indol-7-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-12-methylidene-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
CID 158872932
3-[1-Diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
CID 159165258
3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate;5-naphthalen-2-yl-3-propyl-1H-indole
CID 159725195
Bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
CID 159981925
4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-3-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol
CID 160340509
Bromo(trimethyl)silane;3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;methane;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
CID 160656827
6-amino-4-methyl-1H-quinolin-2-one;1-[(dimethylamino)methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6-pyrrolidin-1-yl-3H-indene-5-carboxamide;dimethyl(methylidene)azanium;N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6-pyrrolidin-1-yl-3H-indene-5-carboxamide;methyl 5-pyrrolidin-1-yl-1H-indole-6-carboxylate;oxolane;bis(5-pyrrolidin-1-yl-1H-indole-6-carboxylic acid);chloride
CID 161673273

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol?
The IUPAC name of 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol (CID 161486256) is 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol.
What is the SMILES notation for 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol?
The canonical SMILES for 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol is COC(=O)c1cccc2[nH]ccc12.COC(=O)c1cccc2c1ccn2-c1ccccc1.ClCc1cccc2c1ccn2-c1ccccc1.O=C(Nc1ccc2ccccc2c1)C(c1cccc2c1ccn2-c1ccccc1)P(=O)(O)O.OCc1cccc2c1ccn2-c1ccccc1.
What is the InChIKey of 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol?
The InChIKey is WEZYXZYMQSDPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N2O4P.C16H13NO2.C15H12ClN.C15H13NO.C10H9NO2/c29-26(27-20-14-13-18-7-4-5-8-19(18)17-20)25(33(30,31)32)23-11-6-12-24-22(23)15-16-28(24)21-9-2-1-3-10-21;1-19-16(18)14-8-5-9-15-13(14)10-11-17(15)12-6-3-2-4-7-12;16-11-12-5-4-8-15-14(12)9-10-17(15)13-6-2-1-3-7-13;17-11-12-5-4-8-15-14(12)9-10-16(15)13-6-2-1-3-7-13;1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h1-17,25H,(H,27,29)(H2,30,31,32);2-11H,1H3;1-10H,11H2;1-10,17H,11H2;2-6,11H,1H3.
What are the key properties of 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol?
4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol has a molecular weight of 1347.91 g/mol, XLogP of 18.50, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-phenylindole;methyl 1H-indole-4-carboxylate;methyl 1-phenylindole-4-carboxylate;[2-(naphthalen-2-ylamino)-2-oxo-1-(1-phenylindol-4-yl)ethyl]phosphonic acid;(1-phenylindol-4-yl)methanol is sourced from PubChem (CID 161486256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).