2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide

C37H41N3O — CID 142203719

IUPAC2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1cccc(-c2[nH]c3c(ccc4ccccc43)c2CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c1
InChIInChI=1S/C37H41N3O/c1-25(2)37(41)38-31-13-7-11-29(24-31)27-18-21-40(22-19-27)20-8-15-33-34-17-16-28-10-4-5-14-32(28)36(34)39-35(33)30-12-6-9-26(3)23-30/h4-7,9-14,16-17,23-25,27,39H,8,15,18-22H2,1-3H3,(H,38,41)
InChIKeyXJXNSGFPGPXEIE-UHFFFAOYSA-N
MW543.76 g/mol
LogP8.70
Rot. Bonds8

About 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 142203719) has the molecular formula C37H41N3O and a molecular weight of 543.76 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide
PubChem CID142203719
Molecular FormulaC37H41N3O
Molecular Weight543.76 g/mol
Exact Mass543.32
IUPAC Name2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide
SMILESCc1cccc(-c2[nH]c3c(ccc4ccccc43)c2CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c1
InChIInChI=1S/C37H41N3O/c1-25(2)37(41)38-31-13-7-11-29(24-31)27-18-21-40(22-19-27)20-8-15-33-34-17-16-28-10-4-5-14-32(28)36(34)39-35(33)30-12-6-9-26(3)23-30/h4-7,9-14,16-17,23-25,27,39H,8,15,18-22H2,1-3H3,(H,38,41)
InChIKeyXJXNSGFPGPXEIE-UHFFFAOYSA-N
XLogP8.70
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide (CID 142203719) is 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide is Cc1cccc(-c2[nH]c3c(ccc4ccccc43)c2CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c1.
What is the InChIKey of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is XJXNSGFPGPXEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O/c1-25(2)37(41)38-31-13-7-11-29(24-31)27-18-21-40(22-19-27)20-8-15-33-34-17-16-28-10-4-5-14-32(28)36(34)39-35(33)30-12-6-9-26(3)23-30/h4-7,9-14,16-17,23-25,27,39H,8,15,18-22H2,1-3H3,(H,38,41).
What are the key properties of 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 543.76 g/mol, XLogP of 8.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-[3-[2-(3-methylphenyl)-1H-benzo[g]indol-3-yl]propyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 142203719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).