methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate

C37H30N4O2 — CID 149261750

IUPACmethyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(Cc6c[nH]c7ccccc67)cc5c4)cc23)[nH]c2ccccc12
InChIInChI=1S/C37H30N4O2/c1-21(36-35(37(42)43-2)28-8-4-6-10-34(28)41-36)30-20-39-33-14-12-23(18-29(30)33)22-11-13-31-24(15-22)16-26(40-31)17-25-19-38-32-9-5-3-7-27(25)32/h3-16,18-21,38-41H,17H2,1-2H3
InChIKeyXPJFNBZSAVESBN-UHFFFAOYSA-N
MW562.67 g/mol
LogP8.81
Rot. Bonds6

About methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate

methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate (PubChem CID 149261750) has the molecular formula C37H30N4O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
PubChem CID149261750
Molecular FormulaC37H30N4O2
Molecular Weight562.67 g/mol
Exact Mass562.24
IUPAC Namemethyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(Cc6c[nH]c7ccccc67)cc5c4)cc23)[nH]c2ccccc12
InChIInChI=1S/C37H30N4O2/c1-21(36-35(37(42)43-2)28-8-4-6-10-34(28)41-36)30-20-39-33-14-12-23(18-29(30)33)22-11-13-31-24(15-22)16-26(40-31)17-25-19-38-32-9-5-3-7-27(25)32/h3-16,18-21,38-41H,17H2,1-2H3
InChIKeyXPJFNBZSAVESBN-UHFFFAOYSA-N
XLogP8.81
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole
CID 153352960
2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
CID 146186277
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl 3-(1H-indol-3-ylmethyl)-2-methyl-1H-indole-6-carboxylate
CID 163421235
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 2-[4-(1H-indol-2-ylmethyl)phenyl]acetate
CID 70109234
6-chloro-3-(1H-indol-2-ylmethyl)-1H-indole
CID 134502336
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-2-methoxyacetamide
CID 53348431
2-[1-(5-hydroxy-1H-indol-3-yl)ethyl]-3-propyl-1H-indol-5-ol
CID 152819543
O-methyl 2-(1H-indol-3-yl)propanethioate
CID 175999824
3-[(5-phenyl-1H-pyrrol-2-yl)methyl]-1H-indole
CID 70680091

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate (CID 149261750) is methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate is COC(=O)c1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(Cc6c[nH]c7ccccc67)cc5c4)cc23)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The InChIKey is XPJFNBZSAVESBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O2/c1-21(36-35(37(42)43-2)28-8-4-6-10-34(28)41-36)30-20-39-33-14-12-23(18-29(30)33)22-11-13-31-24(15-22)16-26(40-31)17-25-19-38-32-9-5-3-7-27(25)32/h3-16,18-21,38-41H,17H2,1-2H3.
What are the key properties of methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 8.81, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 149261750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).