(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile

C26H22ClN3O5 — CID 10648820

IUPAC(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
SMILESCOc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(O)c3ccc(C#N)cc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H22ClN3O5/c1-33-21-8-14-7-18(29-23(14)25(35-3)24(21)34-2)26(32)30-12-15(10-27)22-17-6-13(11-28)4-5-16(17)20(31)9-19(22)30/h4-9,15,29,31H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyXEOWYZQEQLGBIN-HNNXBMFYSA-N
MW491.93 g/mol
LogP4.91
Rot. Bonds5

About (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile

(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile (PubChem CID 10648820) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile.

Molecular Properties

Compound Name(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
PubChem CID10648820
Molecular FormulaC26H22ClN3O5
Molecular Weight491.93 g/mol
Exact Mass491.12
IUPAC Name(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
SMILESCOc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(O)c3ccc(C#N)cc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C26H22ClN3O5/c1-33-21-8-14-7-18(29-23(14)25(35-3)24(21)34-2)26(32)30-12-15(10-27)22-17-6-13(11-28)4-5-16(17)20(31)9-19(22)30/h4-9,15,29,31H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyXEOWYZQEQLGBIN-HNNXBMFYSA-N
XLogP4.91
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate
CID 123896514
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
methyl (8S)-8-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 138716542
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
CID 10648613
methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 176910540
[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
CID 10699235
N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-N-[(4-nitrophenyl)methyl]carbamate
CID 71431350
CID 21030644
CID 21030644
[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10305945
methyl (8S)-8-ethyl-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 71001695

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile?
The IUPAC name of (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile (CID 10648820) is (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile.
What is the SMILES notation for (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile?
The canonical SMILES for (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile is COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(O)c3ccc(C#N)cc43)[nH]c2c(OC)c1OC.
What is the InChIKey of (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile?
The InChIKey is XEOWYZQEQLGBIN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-33-21-8-14-7-18(29-23(14)25(35-3)24(21)34-2)26(32)30-12-15(10-27)22-17-6-13(11-28)4-5-16(17)20(31)9-19(22)30/h4-9,15,29,31H,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile?
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile has a molecular weight of 491.93 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile is sourced from PubChem (CID 10648820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).