7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one

C35H29N5O — CID 164762393

IUPAC7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one
SMILESO=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc3[nH]ccc3cc21
InChIInChI=1S/C35H29N5O/c41-35-28-17-25-12-14-37-30(25)18-27(28)34(39-35)33-26-8-4-5-9-29(26)38-31(33)20-36-19-23-10-11-24-13-15-40(32(24)16-23)21-22-6-2-1-3-7-22/h1-18,34,36-38H,19-21H2,(H,39,41)
InChIKeyPOQPLOWMUAFFNP-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.77
Rot. Bonds7

About 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one

7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one (PubChem CID 164762393) has the molecular formula C35H29N5O and a molecular weight of 535.65 g/mol. Its IUPAC name is 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one.

Molecular Properties

Compound Name7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one
PubChem CID164762393
Molecular FormulaC35H29N5O
Molecular Weight535.65 g/mol
Exact Mass535.24
IUPAC Name7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one
SMILESO=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc3[nH]ccc3cc21
InChIInChI=1S/C35H29N5O/c41-35-28-17-25-12-14-37-30(25)18-27(28)34(39-35)33-26-8-4-5-9-29(26)38-31(33)20-36-19-23-10-11-24-13-15-40(32(24)16-23)21-22-6-2-1-3-7-22/h1-18,34,36-38H,19-21H2,(H,39,41)
InChIKeyPOQPLOWMUAFFNP-UHFFFAOYSA-N
XLogP6.77
TPSA77.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one?
The IUPAC name of 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one (CID 164762393) is 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one.
What is the SMILES notation for 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one?
The canonical SMILES for 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one is O=C1NC(c2c(CNCc3ccc4ccn(Cc5ccccc5)c4c3)[nH]c3ccccc23)c2cc3[nH]ccc3cc21.
What is the InChIKey of 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one?
The InChIKey is POQPLOWMUAFFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O/c41-35-28-17-25-12-14-37-30(25)18-27(28)34(39-35)33-26-8-4-5-9-29(26)38-31(33)20-36-19-23-10-11-24-13-15-40(32(24)16-23)21-22-6-2-1-3-7-22/h1-18,34,36-38H,19-21H2,(H,39,41).
What are the key properties of 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one?
7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one has a molecular weight of 535.65 g/mol, XLogP of 6.77, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-6,7-dihydro-1H-pyrrolo[3,4-f]indol-5-one is sourced from PubChem (CID 164762393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).