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

C21H25N7O3 — CID 23647606

IUPACN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CNCCN2)c[nH]1
InChIInChI=1S/C21H25N7O3/c1-11(18-14-7-13(27-21(22)31)2-3-15(14)28-20(18)30)16-6-12(8-25-16)9-26-19(29)17-10-23-4-5-24-17/h2-3,6-8,17,23-25H,4-5,9-10H2,1H3,(H,26,29)(H,28,30)(H3,22,27,31)/b18-11-
InChIKeyPANBKHQUCFTTQA-WQRHYEAKSA-N
MW423.48 g/mol
LogP0.57
Rot. Bonds5

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

N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide (PubChem CID 23647606) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide
PubChem CID23647606
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CNCCN2)c[nH]1
InChIInChI=1S/C21H25N7O3/c1-11(18-14-7-13(27-21(22)31)2-3-15(14)28-20(18)30)16-6-12(8-25-16)9-26-19(29)17-10-23-4-5-24-17/h2-3,6-8,17,23-25H,4-5,9-10H2,1H3,(H,26,29)(H,28,30)(H3,22,27,31)/b18-11-
InChIKeyPANBKHQUCFTTQA-WQRHYEAKSA-N
XLogP0.57
TPSA153.17 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 50.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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]piperazine-2-carboxamide with MolForge

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Related Compounds

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CID 181567
BX-517
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Cyclo-(L-Trp-L-Trp)
CID 7091706
N-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]acetamide
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c[L-Ala-D-pro-L-Phe-D-trp]
CID 44583393
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
(3Z)-5-fluoro-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331099
Pyrrollylactam indolinone driv. 16l
CID 5331102
5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(dimethylamino)ethyl]-1H-pyrrole-3-carboxamide
CID 11246027
[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-5-yl]urea
CID 11311693
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 11325683
5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N-[2-(piperidin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 11373564

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]piperazine-2-carboxamide?
The IUPAC name of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide (CID 23647606) is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-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]piperazine-2-carboxamide?
The canonical SMILES for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide is C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CNCCN2)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]piperazine-2-carboxamide?
The InChIKey is PANBKHQUCFTTQA-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-11(18-14-7-13(27-21(22)31)2-3-15(14)28-20(18)30)16-6-12(8-25-16)9-26-19(29)17-10-23-4-5-24-17/h2-3,6-8,17,23-25H,4-5,9-10H2,1H3,(H,26,29)(H,28,30)(H3,22,27,31)/b18-11-.
What are the key properties of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide?
N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperazine-2-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 0.57, 5 rotatable bonds, 7 hydrogen bond donors, and 5 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]piperazine-2-carboxamide is sourced from PubChem (CID 23647606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).