N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

C28H34N6O3 — CID 66966941

IUPACN-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCN1CCN(C(=O)CCC(=O)Nc2ccc(C=CC(=O)N(C)Cc3cc4ccccc4n3C)cn2)CC1
InChIInChI=1S/C28H34N6O3/c1-31-14-16-34(17-15-31)28(37)13-11-26(35)30-25-10-8-21(19-29-25)9-12-27(36)32(2)20-23-18-22-6-4-5-7-24(22)33(23)3/h4-10,12,18-19H,11,13-17,20H2,1-3H3,(H,29,30,35)
InChIKeyFHBLVQHAKDUVLD-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.74
Rot. Bonds8

About N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 66966941) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
PubChem CID66966941
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC NameN-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCN1CCN(C(=O)CCC(=O)Nc2ccc(C=CC(=O)N(C)Cc3cc4ccccc4n3C)cn2)CC1
InChIInChI=1S/C28H34N6O3/c1-31-14-16-34(17-15-31)28(37)13-11-26(35)30-25-10-8-21(19-29-25)9-12-27(36)32(2)20-23-18-22-6-4-5-7-24(22)33(23)3/h4-10,12,18-19H,11,13-17,20H2,1-3H3,(H,29,30,35)
InChIKeyFHBLVQHAKDUVLD-UHFFFAOYSA-N
XLogP2.74
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide with MolForge

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Related Compounds

3-(6-anilino-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 67344688
N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enamide
CID 66780925
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide
CID 71537897
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride
CID 23658178
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966421
N-methyl-N-[(1-methylindol-2-yl)methyl]-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966428
3-(6-amino-5-cyano-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 66967906
(E)-3-(5-amino-7-oxo-8H-1,8-naphthyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 23658182
(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 71537605
N-(5-chloro-2-pyridinyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 35271440
3-(6-amino-3-pyridinyl)-N-[(4,6-dichloro-1-methylindol-2-yl)methyl]-N-methylprop-2-enamide
CID 66780792
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 66966186

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (CID 66966941) is N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is CN1CCN(C(=O)CCC(=O)Nc2ccc(C=CC(=O)N(C)Cc3cc4ccccc4n3C)cn2)CC1.
What is the InChIKey of N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is FHBLVQHAKDUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-31-14-16-34(17-15-31)28(37)13-11-26(35)30-25-10-8-21(19-29-25)9-12-27(36)32(2)20-23-18-22-6-4-5-7-24(22)33(23)3/h4-10,12,18-19H,11,13-17,20H2,1-3H3,(H,29,30,35).
What are the key properties of N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 502.62 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 66966941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).