[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol

C27H29N3O2 — CID 129035821

IUPAC[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2-c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-27(2,3)32-26(31)22-16-19(18-12-13-18)17-28-25(22)29-23-10-7-11-24-21(23)14-15-30(24)20-8-5-4-6-9-20/h4-11,14-18,26,31H,12-13H2,1-3H3,(H,28,29)
InChIKeyRPIGBCCFOFIJRU-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.45
Rot. Bonds6

About [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol

[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 129035821) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID129035821
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2-c1ccccc1
InChIInChI=1S/C27H29N3O2/c1-27(2,3)32-26(31)22-16-19(18-12-13-18)17-28-25(22)29-23-10-7-11-24-21(23)14-15-30(24)20-8-5-4-6-9-20/h4-11,14-18,26,31H,12-13H2,1-3H3,(H,28,29)
InChIKeyRPIGBCCFOFIJRU-UHFFFAOYSA-N
XLogP6.45
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 90153032
tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate
CID 90153083
methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163462967
[2-[(3-bromo-1H-indol-5-yl)amino]-5-cyclopropyl-3-pyridinyl]-methoxymethanol
CID 138501149
[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol
CID 138500990
tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate
CID 159249396
4-methyl-1-phenylindole
CID 138964714
methyl 5-cyclopropyl-2-[[1-(3-fluorophenyl)indol-5-yl]methyl]pyridine-3-carboxylate
CID 159954471
[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol
CID 129036074
5-cyclopropyl-N-(iodomethyl)-3-propan-2-ylpyridin-2-amine
CID 163873811
N-[4-[4-(2,3-dimethylbut-2-enoylamino)indol-1-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 146614177
N-[4-[4-(2-cyanopropanoylamino)indol-1-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 146571625

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol (CID 129035821) is [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2-c1ccccc1.
What is the InChIKey of [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is RPIGBCCFOFIJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-27(2,3)32-26(31)22-16-19(18-12-13-18)17-28-25(22)29-23-10-7-11-24-21(23)14-15-30(24)20-8-5-4-6-9-20/h4-11,14-18,26,31H,12-13H2,1-3H3,(H,28,29).
What are the key properties of [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol?
[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 427.55 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 129035821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).