1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole

C38H42N2O — CID 57182457

IUPAC1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
SMILESCCCCCCCn1cc(C)c2ccc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)cc21
InChIInChI=1S/C38H42N2O/c1-3-4-5-6-10-21-40-27-29(2)36-16-14-34(23-37(36)40)38(24-30-17-19-39-20-18-30)25-32-13-15-35(22-33(32)26-38)41-28-31-11-8-7-9-12-31/h7-9,11-20,22-23,27H,3-6,10,21,24-26,28H2,1-2H3
InChIKeyDPBVEASRKWMSSQ-UHFFFAOYSA-N
MW542.77 g/mol
LogP9.17
Rot. Bonds12

About 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole

1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole (PubChem CID 57182457) has the molecular formula C38H42N2O and a molecular weight of 542.77 g/mol. Its IUPAC name is 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole.

Molecular Properties

Compound Name1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
PubChem CID57182457
Molecular FormulaC38H42N2O
Molecular Weight542.77 g/mol
Exact Mass542.33
IUPAC Name1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
SMILESCCCCCCCn1cc(C)c2ccc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)cc21
InChIInChI=1S/C38H42N2O/c1-3-4-5-6-10-21-40-27-29(2)36-16-14-34(23-37(36)40)38(24-30-17-19-39-20-18-30)25-32-13-15-35(22-33(32)26-38)41-28-31-11-8-7-9-12-31/h7-9,11-20,22-23,27H,3-6,10,21,24-26,28H2,1-2H3
InChIKeyDPBVEASRKWMSSQ-UHFFFAOYSA-N
XLogP9.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
Dimethyl-[2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethyl]-amine
CID 10244251
9-Methoxy-5,6,11-trimethylpyrido[4,3-b]carbazole
CID 97260
3-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9841261
1-Methyl-2-[2-methyl-4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9925192
1-Ethyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 9968975
1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[2,3-dihydrochromene-4,4'-piperidine]
CID 10027638
3-Ethyl-2-[4-(3-piperidinylpropoxy)phenyl]indolizine
CID 10109296
1-Phenethyl-2-[4-(3-piperidinylpropoxy)phenyl]-indolizine
CID 10114059
1-Methyl-2-[4-(3-piperidinopropoxy)-phenyl]indolizine
CID 10132505
8-Methyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 10132506
5-Methyl-2-(4-piperidinylpropoxyphenyl)indolizine
CID 10269256

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The IUPAC name of 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole (CID 57182457) is 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole.
What is the SMILES notation for 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The canonical SMILES for 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole is CCCCCCCn1cc(C)c2ccc(C3(Cc4ccncc4)Cc4ccc(OCc5ccccc5)cc4C3)cc21.
What is the InChIKey of 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
The InChIKey is DPBVEASRKWMSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O/c1-3-4-5-6-10-21-40-27-29(2)36-16-14-34(23-37(36)40)38(24-30-17-19-39-20-18-30)25-32-13-15-35(22-33(32)26-38)41-28-31-11-8-7-9-12-31/h7-9,11-20,22-23,27H,3-6,10,21,24-26,28H2,1-2H3.
What are the key properties of 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole?
1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole has a molecular weight of 542.77 g/mol, XLogP of 9.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methyl-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole is sourced from PubChem (CID 57182457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).