5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile

C40H39N5O — CID 143864209

IUPAC5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2cc(C3(Cc4ccccc4)CCN(COc4cccc(CC5(c6ccc7[nH]ccc7c6)CCNC5)c4)C3)ccc2[nH]1
InChIInChI=1S/C40H39N5O/c41-25-35-22-32-21-34(10-12-38(32)44-35)40(23-29-5-2-1-3-6-29)15-18-45(27-40)28-46-36-8-4-7-30(19-36)24-39(14-17-42-26-39)33-9-11-37-31(20-33)13-16-43-37/h1-13,16,19-22,42-44H,14-15,17-18,23-24,26-28H2
InChIKeyWPHXPTHFOQYFPZ-UHFFFAOYSA-N
MW605.79 g/mol
LogP7.22
Rot. Bonds9

About 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile

5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile (PubChem CID 143864209) has the molecular formula C40H39N5O and a molecular weight of 605.79 g/mol. Its IUPAC name is 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile
PubChem CID143864209
Molecular FormulaC40H39N5O
Molecular Weight605.79 g/mol
Exact Mass605.32
IUPAC Name5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile
SMILESN#Cc1cc2cc(C3(Cc4ccccc4)CCN(COc4cccc(CC5(c6ccc7[nH]ccc7c6)CCNC5)c4)C3)ccc2[nH]1
InChIInChI=1S/C40H39N5O/c41-25-35-22-32-21-34(10-12-38(32)44-35)40(23-29-5-2-1-3-6-29)15-18-45(27-40)28-46-36-8-4-7-30(19-36)24-39(14-17-42-26-39)33-9-11-37-31(20-33)13-16-43-37/h1-13,16,19-22,42-44H,14-15,17-18,23-24,26-28H2
InChIKeyWPHXPTHFOQYFPZ-UHFFFAOYSA-N
XLogP7.22
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.79
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile with MolForge

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Related Compounds

3-[4-(6-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 9864943
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9865114
3-[4-(7-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 10178164
3-[4-(5-Methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-cyclohexyl]-1H-indole-5-carbonitrile
CID 10200109
5-(3-(3-methoxybenzyl)pyrrolidin-3-yl)-1H-indole
CID 44230734
3-{4-[4-(4-Cyano-2-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11487741
2-(3,5-dimethoxyphenyl)-5-(1H-indol-5-yl)-3-(4-methoxyphenyl)-1-methylindole
CID 44142448
2-(3,5-dimethoxyphenyl)-5-(1H-indol-5-yl)-3-(3-methoxyphenyl)-1-methylindole
CID 44142453
DIM-C-pPhOCH3
CID 11371604
2-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-5-(1H-indol-5-yl)-1-methylindole
CID 44142632
3-[(5-cyano-1H-indol-3-yl)-(4-hydroxy-3-methoxyphenyl)methyl]-1H-indole-5-carbonitrile
CID 86276295
(Z)-2-(1H-indol-3-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 77105622

Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile?
The IUPAC name of 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile (CID 143864209) is 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile.
What is the SMILES notation for 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile?
The canonical SMILES for 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile is N#Cc1cc2cc(C3(Cc4ccccc4)CCN(COc4cccc(CC5(c6ccc7[nH]ccc7c6)CCNC5)c4)C3)ccc2[nH]1.
What is the InChIKey of 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile?
The InChIKey is WPHXPTHFOQYFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O/c41-25-35-22-32-21-34(10-12-38(32)44-35)40(23-29-5-2-1-3-6-29)15-18-45(27-40)28-46-36-8-4-7-30(19-36)24-39(14-17-42-26-39)33-9-11-37-31(20-33)13-16-43-37/h1-13,16,19-22,42-44H,14-15,17-18,23-24,26-28H2.
What are the key properties of 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile?
5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile has a molecular weight of 605.79 g/mol, XLogP of 7.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 143864209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).