N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide

C23H28N6O3 — CID 11293497

IUPACN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCN(C)CC2)c[nH]1
InChIInChI=1S/C23H28N6O3/c1-13(20-17-10-16(27-23(24)32)3-4-18(17)28-22(20)31)19-9-14(11-25-19)12-26-21(30)15-5-7-29(2)8-6-15/h3-4,9-11,15,25H,5-8,12H2,1-2H3,(H,26,30)(H,28,31)(H3,24,27,32)/b20-13-
InChIKeyANTIKNNFTURTLK-MOSHPQCFSA-N
MW436.52 g/mol
LogP2.35
Rot. Bonds5

About N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide

N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide (PubChem CID 11293497) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide
PubChem CID11293497
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCN(C)CC2)c[nH]1
InChIInChI=1S/C23H28N6O3/c1-13(20-17-10-16(27-23(24)32)3-4-18(17)28-22(20)31)19-9-14(11-25-19)12-26-21(30)15-5-7-29(2)8-6-15/h3-4,9-11,15,25H,5-8,12H2,1-2H3,(H,26,30)(H,28,31)(H3,24,27,32)/b20-13-
InChIKeyANTIKNNFTURTLK-MOSHPQCFSA-N
XLogP2.35
TPSA132.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide with MolForge

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Related Compounds

3-(1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 2396
Gnf-5837
CID 59397065
BX-517
CID 11161844
Ro 31-8425
CID 2404
N-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]acetamide
CID 11323104
Bisindolylmaleimide III
CID 2398
Bisindolylmaleimide V
CID 2400
5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
Bisindolyl deriv. 23
CID 2401
Bisindolylmaleimide VII
CID 2402
3-(5-amino-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327672
Bisindolylmaleimide deriv. 9c
CID 5327739

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide (CID 11293497) is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide is C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCN(C)CC2)c[nH]1.
What is the InChIKey of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is ANTIKNNFTURTLK-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-13(20-17-10-16(27-23(24)32)3-4-18(17)28-22(20)31)19-9-14(11-25-19)12-26-21(30)15-5-7-29(2)8-6-15/h3-4,9-11,15,25H,5-8,12H2,1-2H3,(H,26,30)(H,28,31)(H3,24,27,32)/b20-13-.
What are the key properties of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide?
N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 2.35, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 11293497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).