1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one

C26H27N5O — CID 163556098

IUPAC1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one
SMILESC/C=C\C(=C/C)c1cc(Nc2nccc(C3=CC(C)C=N3)n2)cc2cc(C(=O)CC)[nH]c12
InChIInChI=1S/C26H27N5O/c1-5-8-17(6-2)20-14-19(12-18-13-23(24(32)7-3)30-25(18)20)29-26-27-10-9-21(31-26)22-11-16(4)15-28-22/h5-6,8-16,30H,7H2,1-4H3,(H,27,29,31)/b8-5-,17-6+
InChIKeyFNELNEAPMFLOAT-JEPVTOQSSA-N
MW425.54 g/mol
LogP6.34
Rot. Bonds7

About 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one

1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one (PubChem CID 163556098) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one
PubChem CID163556098
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one
SMILESC/C=C\C(=C/C)c1cc(Nc2nccc(C3=CC(C)C=N3)n2)cc2cc(C(=O)CC)[nH]c12
InChIInChI=1S/C26H27N5O/c1-5-8-17(6-2)20-14-19(12-18-13-23(24(32)7-3)30-25(18)20)29-26-27-10-9-21(31-26)22-11-16(4)15-28-22/h5-6,8-16,30H,7H2,1-4H3,(H,27,29,31)/b8-5-,17-6+
InChIKeyFNELNEAPMFLOAT-JEPVTOQSSA-N
XLogP6.34
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one with MolForge

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Related Compounds

1-[7-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]propan-1-one
CID 153235210
[7-chloro-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-[3-(2-ethylpent-1-enyl)azetidin-1-yl]methanone
CID 123749019
3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one
CID 123591671
N,N,7-trimethyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 71233732
5-[[4-(6-fluoro-2-pyridinyl)pyrimidin-2-yl]amino]-N,N,7-trimethyl-1H-indole-2-carboxamide
CID 71233770
7-bromo-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide;ethylboronic acid;7-ethyl-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 157370546
7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-N-[(5-methyl-2H-pyrrol-3-yl)methyl]-1H-indole-2-carboxamide
CID 148886269
8-(2-anilinopyrimidin-4-yl)-3,5-dihydropyrrolo[2,3-c]quinolin-4-one;propanoic acid
CID 68937158
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233748
1-(2-anilinopyrimidin-4-yl)propan-1-one
CID 10198463
2-aminoacetaldehyde;7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indole-2-carboxylic acid;N-[2-[7-methyl-5-[[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-2-oxoethyl]formamide;7-methyl-N-[4-(1-methylimidazol-4-yl)pyrimidin-2-yl]-2-(1,3,4-oxadiazol-2-yl)-1H-indol-5-amine
CID 160858815
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(diazinan-1-yl)methanone
CID 71233785

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one?
The IUPAC name of 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one (CID 163556098) is 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one.
What is the SMILES notation for 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one?
The canonical SMILES for 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one is C/C=C\C(=C/C)c1cc(Nc2nccc(C3=CC(C)C=N3)n2)cc2cc(C(=O)CC)[nH]c12.
What is the InChIKey of 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one?
The InChIKey is FNELNEAPMFLOAT-JEPVTOQSSA-N. The full InChI is InChI=1S/C26H27N5O/c1-5-8-17(6-2)20-14-19(12-18-13-23(24(32)7-3)30-25(18)20)29-26-27-10-9-21(31-26)22-11-16(4)15-28-22/h5-6,8-16,30H,7H2,1-4H3,(H,27,29,31)/b8-5-,17-6+.
What are the key properties of 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one?
1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one has a molecular weight of 425.54 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-[[4-(3-methyl-3H-pyrrol-5-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]propan-1-one is sourced from PubChem (CID 163556098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).