[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol

C27H29N3O2 — CID 138500990

IUPAC[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol
SMILESCC(C)Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(O)O)cc(-c3ccccc3)c21
InChIInChI=1S/C27H29N3O2/c1-17(2)16-30-11-10-20-12-22(14-23(25(20)30)19-6-4-3-5-7-19)29-26-24(27(31)32)13-21(15-28-26)18-8-9-18/h3-7,10-15,17-18,27,31-32H,8-9,16H2,1-2H3,(H,28,29)
InChIKeyNSKVYLIIKXBBGU-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.96
Rot. Bonds7

About [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol

[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol (PubChem CID 138500990) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol.

Molecular Properties

Compound Name[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol
PubChem CID138500990
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol
SMILESCC(C)Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(O)O)cc(-c3ccccc3)c21
InChIInChI=1S/C27H29N3O2/c1-17(2)16-30-11-10-20-12-22(14-23(25(20)30)19-6-4-3-5-7-19)29-26-24(27(31)32)13-21(15-28-26)18-8-9-18/h3-7,10-15,17-18,27,31-32H,8-9,16H2,1-2H3,(H,28,29)
InChIKeyNSKVYLIIKXBBGU-UHFFFAOYSA-N
XLogP5.96
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol?
The IUPAC name of [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol (CID 138500990) is [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol.
What is the SMILES notation for [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol?
The canonical SMILES for [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol is CC(C)Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(O)O)cc(-c3ccccc3)c21.
What is the InChIKey of [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol?
The InChIKey is NSKVYLIIKXBBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-17(2)16-30-11-10-20-12-22(14-23(25(20)30)19-6-4-3-5-7-19)29-26-24(27(31)32)13-21(15-28-26)18-8-9-18/h3-7,10-15,17-18,27,31-32H,8-9,16H2,1-2H3,(H,28,29).
What are the key properties of [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol?
[5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol has a molecular weight of 427.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[[1-(2-methylpropyl)-7-phenylindol-5-yl]amino]-3-pyridinyl]methanediol is sourced from PubChem (CID 138500990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).