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N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide

C25H22N4O2 — CID 159459998

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide
SMILESCc1cccc([C@@H](CO)NC(=O)C2=Nc3cc4c(cc3C2)CN=C4c2ccncc2)c1
InChIInChI=1S/C25H22N4O2/c1-15-3-2-4-17(9-15)23(14-30)29-25(31)22-11-18-10-19-13-27-24(16-5-7-26-8-6-16)20(19)12-21(18)28-22/h2-10,12,23,30H,11,13-14H2,1H3,(H,29,31)/t23-/m1/s1
InChIKeyUIIZPIMZAYCXFO-HSZRJFAPSA-N
MW410.48 g/mol
LogP3.22
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide

N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide (PubChem CID 159459998) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide
PubChem CID159459998
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC NameN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide
SMILESCc1cccc([C@@H](CO)NC(=O)C2=Nc3cc4c(cc3C2)CN=C4c2ccncc2)c1
InChIInChI=1S/C25H22N4O2/c1-15-3-2-4-17(9-15)23(14-30)29-25(31)22-11-18-10-19-13-27-24(16-5-7-26-8-6-16)20(19)12-21(18)28-22/h2-10,12,23,30H,11,13-14H2,1H3,(H,29,31)/t23-/m1/s1
InChIKeyUIIZPIMZAYCXFO-HSZRJFAPSA-N
XLogP3.22
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide (CID 159459998) is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide is Cc1cccc([C@@H](CO)NC(=O)C2=Nc3cc4c(cc3C2)CN=C4c2ccncc2)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide?
The InChIKey is UIIZPIMZAYCXFO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-15-3-2-4-17(9-15)23(14-30)29-25(31)22-11-18-10-19-13-27-24(16-5-7-26-8-6-16)20(19)12-21(18)28-22/h2-10,12,23,30H,11,13-14H2,1H3,(H,29,31)/t23-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide?
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-7-pyridin-4-yl-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide is sourced from PubChem (CID 159459998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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