CID 71567013

C29H21N5O3 — CID 71567013

IUPAC—
SMILESCN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H21N5O3/c1-34-16-27(15-30,24(35)18-14-31-21-11-5-2-8-17(18)21)28(19-9-3-6-12-22(19)32-25(28)36)29(34)20-10-4-7-13-23(20)33-26(29)37/h2-14,31H,16H2,1H3,(H,32,36)(H,33,37)/t27-,28+,29-/m1/s1
InChIKeyVRKYHXJZALFLGH-SSBOKUKZSA-N
MW487.52 g/mol
LogP3.54
Rot. Bonds2

About CID 71567013

CID 71567013 (PubChem CID 71567013) has the molecular formula C29H21N5O3 and a molecular weight of 487.52 g/mol.

Molecular Properties

Compound NameCID 71567013
PubChem CID71567013
Molecular FormulaC29H21N5O3
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name—
SMILESCN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C29H21N5O3/c1-34-16-27(15-30,24(35)18-14-31-21-11-5-2-8-17(18)21)28(19-9-3-6-12-22(19)32-25(28)36)29(34)20-10-4-7-13-23(20)33-26(29)37/h2-14,31H,16H2,1H3,(H,32,36)(H,33,37)/t27-,28+,29-/m1/s1
InChIKeyVRKYHXJZALFLGH-SSBOKUKZSA-N
XLogP3.54
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 118724218
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[(1R)-1-cyanoethyl] 1H-indole-3-carboxylate
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2,3-bis(1H-indol-3-yl)but-2-enedioic acid
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Frequently Asked Questions

What is the IUPAC name of CID 71567013?
The IUPAC name of CID 71567013 (CID 71567013) is not available.
What is the SMILES notation for CID 71567013?
The canonical SMILES for CID 71567013 is CN1C[C@](C#N)(C(=O)c2c[nH]c3ccccc23)[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 71567013?
The InChIKey is VRKYHXJZALFLGH-SSBOKUKZSA-N. The full InChI is InChI=1S/C29H21N5O3/c1-34-16-27(15-30,24(35)18-14-31-21-11-5-2-8-17(18)21)28(19-9-3-6-12-22(19)32-25(28)36)29(34)20-10-4-7-13-23(20)33-26(29)37/h2-14,31H,16H2,1H3,(H,32,36)(H,33,37)/t27-,28+,29-/m1/s1.
What are the key properties of CID 71567013?
CID 71567013 has a molecular weight of 487.52 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71567013 is sourced from PubChem (CID 71567013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).