2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

C30H35N3O — CID 44534695

IUPAC2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1[nH]c2ccccc2c1C1=CCN(CCCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C30H35N3O/c1-21-27(24-11-3-4-12-25(24)31-21)22-14-19-33(20-15-22)18-6-2-5-16-30-17-8-10-23-9-7-13-26(28(23)30)32-29(30)34/h3-4,7,9,11-14,31H,2,5-6,8,10,15-20H2,1H3,(H,32,34)
InChIKeyHHBVNDNKMRVJOE-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.35
Rot. Bonds7

About 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (PubChem CID 44534695) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
PubChem CID44534695
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
SMILESCc1[nH]c2ccccc2c1C1=CCN(CCCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIInChI=1S/C30H35N3O/c1-21-27(24-11-3-4-12-25(24)31-21)22-14-19-33(20-15-22)18-6-2-5-16-30-17-8-10-23-9-7-13-26(28(23)30)32-29(30)34/h3-4,7,9,11-14,31H,2,5-6,8,10,15-20H2,1H3,(H,32,34)
InChIKeyHHBVNDNKMRVJOE-UHFFFAOYSA-N
XLogP6.35
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The IUPAC name of 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one (CID 44534695) is 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one.
What is the SMILES notation for 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The canonical SMILES for 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is Cc1[nH]c2ccccc2c1C1=CCN(CCCCCC23CCCc4cccc(c42)NC3=O)CC1.
What is the InChIKey of 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
The InChIKey is HHBVNDNKMRVJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-21-27(24-11-3-4-12-25(24)31-21)22-14-19-33(20-15-22)18-6-2-5-16-30-17-8-10-23-9-7-13-26(28(23)30)32-29(30)34/h3-4,7,9,11-14,31H,2,5-6,8,10,15-20H2,1H3,(H,32,34).
What are the key properties of 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one?
2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one has a molecular weight of 453.63 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2a-[5-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]pentyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one is sourced from PubChem (CID 44534695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).