4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile

C30H28N6O2 — CID 68969109

IUPAC4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OCCNC(C)c1cccnc1
InChIInChI=1S/C30H28N6O2/c1-20(23-4-3-10-32-17-23)34-12-13-38-29-15-21(5-8-28(29)37-2)26-19-33-18-24(16-31)30(26)36-25-6-7-27-22(14-25)9-11-35-27/h3-11,14-15,17-20,34-35H,12-13H2,1-2H3,(H,33,36)
InChIKeyIBNRMKYUKYYFQJ-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.98
Rot. Bonds10

About 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile

4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile (PubChem CID 68969109) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile
PubChem CID68969109
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OCCNC(C)c1cccnc1
InChIInChI=1S/C30H28N6O2/c1-20(23-4-3-10-32-17-23)34-12-13-38-29-15-21(5-8-28(29)37-2)26-19-33-18-24(16-31)30(26)36-25-6-7-27-22(14-25)9-11-35-27/h3-11,14-15,17-20,34-35H,12-13H2,1-2H3,(H,33,36)
InChIKeyIBNRMKYUKYYFQJ-UHFFFAOYSA-N
XLogP5.98
TPSA107.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.98
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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Related Compounds

4-(1H-indol-6-ylamino)-5-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyridine-3-carbonitrile
CID 24865257
5-(3,4-dimethoxyphenyl)-4-[(7-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 44573900
5-[3-methoxy-4-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 118510446
4-(3,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
CID 24860271
4-(1H-indol-5-ylamino)-5-(3-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 24866349
5-[3-(3-cyanophenyl)phenyl]-4-(1H-indol-5-ylamino)pyridine-3-carbonitrile
CID 24864348
5-[3-(2-chloroethoxy)phenyl]-4-(1H-indol-6-ylamino)pyridine-3-carbonitrile
CID 24865435
N-[3-[5-cyano-4-(1H-indol-5-ylamino)-3-pyridinyl]phenyl]acetamide
CID 24865070
5-(3,4-dimethoxyphenyl)-4-[(4-ethyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
CID 44573899
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile (CID 68969109) is 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile is COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OCCNC(C)c1cccnc1.
What is the InChIKey of 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile?
The InChIKey is IBNRMKYUKYYFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-20(23-4-3-10-32-17-23)34-12-13-38-29-15-21(5-8-28(29)37-2)26-19-33-18-24(16-31)30(26)36-25-6-7-27-22(14-25)9-11-35-27/h3-11,14-15,17-20,34-35H,12-13H2,1-2H3,(H,33,36).
What are the key properties of 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile?
4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile has a molecular weight of 504.59 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-5-ylamino)-5-[4-methoxy-3-[2-(1-pyridin-3-ylethylamino)ethoxy]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 68969109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).