2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C29H25N5O — CID 16735555

IUPAC2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(CNCCc4c[nH]c5ccccc45)nc3cc1C2
InChIInChI=1S/C29H25N5O/c35-28-29(24-5-3-10-31-27(24)34-28)14-20-12-18-7-8-22(33-26(18)13-21(20)15-29)17-30-11-9-19-16-32-25-6-2-1-4-23(19)25/h1-8,10,12-13,16,30,32H,9,11,14-15,17H2,(H,31,34,35)
InChIKeyCNEILWMRRGNTIU-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.43
Rot. Bonds5

About 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 16735555) has the molecular formula C29H25N5O and a molecular weight of 459.55 g/mol. Its IUPAC name is 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID16735555
Molecular FormulaC29H25N5O
Molecular Weight459.55 g/mol
Exact Mass459.21
IUPAC Name2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1Nc2ncccc2C12Cc1cc3ccc(CNCCc4c[nH]c5ccccc45)nc3cc1C2
InChIInChI=1S/C29H25N5O/c35-28-29(24-5-3-10-31-27(24)34-28)14-20-12-18-7-8-22(33-26(18)13-21(20)15-29)17-30-11-9-19-16-32-25-6-2-1-4-23(19)25/h1-8,10,12-13,16,30,32H,9,11,14-15,17H2,(H,31,34,35)
InChIKeyCNEILWMRRGNTIU-UHFFFAOYSA-N
XLogP4.43
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 16735555) is 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1Nc2ncccc2C12Cc1cc3ccc(CNCCc4c[nH]c5ccccc45)nc3cc1C2.
What is the InChIKey of 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is CNEILWMRRGNTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O/c35-28-29(24-5-3-10-31-27(24)34-28)14-20-12-18-7-8-22(33-26(18)13-21(20)15-29)17-30-11-9-19-16-32-25-6-2-1-4-23(19)25/h1-8,10,12-13,16,30,32H,9,11,14-15,17H2,(H,31,34,35).
What are the key properties of 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 459.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[[2-(1H-indol-3-yl)ethylamino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 16735555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).