4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile

C32H37N7O — CID 87456733

IUPAC4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cncc(OCCNC3CCN(C(C)C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C32H37N7O/c1-22(2)39-13-9-27(10-14-39)36-12-15-40-28-16-24(18-34-21-28)4-5-25-19-35-20-26(17-33)32(25)38-30-6-7-31-29(23(30)3)8-11-37-31/h4-8,11,16,18-22,27,36-37H,9-10,12-15H2,1-3H3,(H,35,38)/b5-4+
InChIKeyRTASKUYJDHESDG-SNAWJCMRSA-N
MW535.70 g/mol
LogP5.89
Rot. Bonds10

About 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile

4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 87456733) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
PubChem CID87456733
Molecular FormulaC32H37N7O
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC Name4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cncc(OCCNC3CCN(C(C)C)CC3)c2)ccc2[nH]ccc12
InChIInChI=1S/C32H37N7O/c1-22(2)39-13-9-27(10-14-39)36-12-15-40-28-16-24(18-34-21-28)4-5-25-19-35-20-26(17-33)32(25)38-30-6-7-31-29(23(30)3)8-11-37-31/h4-8,11,16,18-22,27,36-37H,9-10,12-15H2,1-3H3,(H,35,38)/b5-4+
InChIKeyRTASKUYJDHESDG-SNAWJCMRSA-N
XLogP5.89
TPSA101.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile (CID 87456733) is 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2cncc(OCCNC3CCN(C(C)C)CC3)c2)ccc2[nH]ccc12.
What is the InChIKey of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is RTASKUYJDHESDG-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H37N7O/c1-22(2)39-13-9-27(10-14-39)36-12-15-40-28-16-24(18-34-21-28)4-5-25-19-35-20-26(17-33)32(25)38-30-6-7-31-29(23(30)3)8-11-37-31/h4-8,11,16,18-22,27,36-37H,9-10,12-15H2,1-3H3,(H,35,38)/b5-4+.
What are the key properties of 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 535.70 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[2-[(1-propan-2-ylpiperidin-4-yl)amino]ethoxy]-3-pyridinyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 87456733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).