chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

C27H31ClN2O5 — CID 168951537

IUPACchloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCCl.COCCOc1ccc2[nH]c(C=O)cc2c1.COc1ccc2c(O)cc3c(c2c1)CCN3C
InChIInChI=1S/C14H15NO2.C12H13NO3.CH3Cl/c1-15-6-5-10-12-7-9(17-2)3-4-11(12)14(16)8-13(10)15;1-15-4-5-16-11-2-3-12-9(7-11)6-10(8-14)13-12;1-2/h3-4,7-8,16H,5-6H2,1-2H3;2-3,6-8,13H,4-5H2,1H3;1H3
InChIKeyWYJDGSUOJGTBRO-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.41
Rot. Bonds6

About chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol

chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (PubChem CID 168951537) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.

Molecular Properties

Compound Namechloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
PubChem CID168951537
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Namechloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
SMILESCCl.COCCOc1ccc2[nH]c(C=O)cc2c1.COc1ccc2c(O)cc3c(c2c1)CCN3C
InChIInChI=1S/C14H15NO2.C12H13NO3.CH3Cl/c1-15-6-5-10-12-7-9(17-2)3-4-11(12)14(16)8-13(10)15;1-15-4-5-16-11-2-3-12-9(7-11)6-10(8-14)13-12;1-2/h3-4,7-8,16H,5-6H2,1-2H3;2-3,6-8,13H,4-5H2,1H3;1H3
InChIKeyWYJDGSUOJGTBRO-UHFFFAOYSA-N
XLogP5.41
TPSA84.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol
CID 168951474
methyl 5-hydroxy-3-(5-methoxy-1H-indole-2-carbonyl)-1,2-dihydropyrrolo[3,2-f]quinoline-8-carboxylate
CID 142095448
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 71170206
ethyl (E)-3-(5-methoxy-1H-indol-2-yl)prop-2-enoate
CID 24741227
5-methoxy-N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 2742916
[5-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl-methylamino]ethoxy]-1H-indol-2-yl]-(5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl)methanone;chloromethane
CID 177228795
[4-hydroxy-2-(morpholine-4-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5-propoxy-1H-indol-2-yl)methanone
CID 134275541
[(1S)-1-(1-chloroethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(methylamino)ethoxy]-1H-indol-2-yl]methanone
CID 130351601
4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
CID 19868719
5-(2,2-dimethylpropanoyl)-N-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1H-indole-2-carboxamide
CID 58408911
2-(hydroxymethyl)-5-methoxy-1H-indole-3-carbaldehyde
CID 118108331
2-ethenyl-5-methoxy-1H-indole
CID 11844226

Frequently Asked Questions

What is the IUPAC name of chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The IUPAC name of chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol (CID 168951537) is chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol.
What is the SMILES notation for chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The canonical SMILES for chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is CCl.COCCOc1ccc2[nH]c(C=O)cc2c1.COc1ccc2c(O)cc3c(c2c1)CCN3C.
What is the InChIKey of chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
The InChIKey is WYJDGSUOJGTBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C12H13NO3.CH3Cl/c1-15-6-5-10-12-7-9(17-2)3-4-11(12)14(16)8-13(10)15;1-15-4-5-16-11-2-3-12-9(7-11)6-10(8-14)13-12;1-2/h3-4,7-8,16H,5-6H2,1-2H3;2-3,6-8,13H,4-5H2,1H3;1H3.
What are the key properties of chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol?
chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol has a molecular weight of 499.01 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;5-(2-methoxyethoxy)-1H-indole-2-carbaldehyde;8-methoxy-3-methyl-1,2-dihydrobenzo[e]indol-5-ol is sourced from PubChem (CID 168951537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).