8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one

C35H35ClN6O2 — CID 46853655

IUPAC8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one
SMILESCn1c2c(c3c(Cl)cccc31)C(=O)N(c1ccc3ccn(CC(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)c3c1)C2
InChIInChI=1S/C35H35ClN6O2/c1-38-28-4-2-3-27(36)32(28)33-30(38)22-42(34(33)44)26-6-5-24-9-16-41(29(24)21-26)23-31(43)40-19-12-35(13-20-40)10-17-39(18-11-35)25-7-14-37-15-8-25/h2-9,14-16,21H,10-13,17-20,22-23H2,1H3
InChIKeyXRHNXHFLNKJASF-UHFFFAOYSA-N
MW607.16 g/mol
LogP6.25
Rot. Bonds4

About 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one

8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one (PubChem CID 46853655) has the molecular formula C35H35ClN6O2 and a molecular weight of 607.16 g/mol. Its IUPAC name is 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one.

Molecular Properties

Compound Name8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one
PubChem CID46853655
Molecular FormulaC35H35ClN6O2
Molecular Weight607.16 g/mol
Exact Mass606.25
IUPAC Name8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one
SMILESCn1c2c(c3c(Cl)cccc31)C(=O)N(c1ccc3ccn(CC(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)c3c1)C2
InChIInChI=1S/C35H35ClN6O2/c1-38-28-4-2-3-27(36)32(28)33-30(38)22-42(34(33)44)26-6-5-24-9-16-41(29(24)21-26)23-31(43)40-19-12-35(13-20-40)10-17-39(18-11-35)25-7-14-37-15-8-25/h2-9,14-16,21H,10-13,17-20,22-23H2,1H3
InChIKeyXRHNXHFLNKJASF-UHFFFAOYSA-N
XLogP6.25
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.16
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one?
The IUPAC name of 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one (CID 46853655) is 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one.
What is the SMILES notation for 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one?
The canonical SMILES for 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one is Cn1c2c(c3c(Cl)cccc31)C(=O)N(c1ccc3ccn(CC(=O)N4CCC5(CC4)CCN(c4ccncc4)CC5)c3c1)C2.
What is the InChIKey of 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one?
The InChIKey is XRHNXHFLNKJASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN6O2/c1-38-28-4-2-3-27(36)32(28)33-30(38)22-42(34(33)44)26-6-5-24-9-16-41(29(24)21-26)23-31(43)40-19-12-35(13-20-40)10-17-39(18-11-35)25-7-14-37-15-8-25/h2-9,14-16,21H,10-13,17-20,22-23H2,1H3.
What are the key properties of 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one?
8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one has a molecular weight of 607.16 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-2-[1-[2-oxo-2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethyl]indol-6-yl]-3H-pyrrolo[3,4-b]indol-1-one is sourced from PubChem (CID 46853655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).