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

C22H26N6O3 — CID 11430140

IUPACN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCNCC2)c[nH]1
InChIInChI=1S/C22H26N6O3/c1-12(19-16-9-15(27-22(23)31)2-3-17(16)28-21(19)30)18-8-13(10-25-18)11-26-20(29)14-4-6-24-7-5-14/h2-3,8-10,14,24-25H,4-7,11H2,1H3,(H,26,29)(H,28,30)(H3,23,27,31)/b19-12-
InChIKeyDRPJZMIFBAXAKX-UNOMPAQXSA-N
MW422.49 g/mol
LogP2.00
Rot. Bonds5

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

N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 11430140) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide
PubChem CID11430140
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCNCC2)c[nH]1
InChIInChI=1S/C22H26N6O3/c1-12(19-16-9-15(27-22(23)31)2-3-17(16)28-21(19)30)18-8-13(10-25-18)11-26-20(29)14-4-6-24-7-5-14/h2-3,8-10,14,24-25H,4-7,11H2,1H3,(H,26,29)(H,28,30)(H3,23,27,31)/b19-12-
InChIKeyDRPJZMIFBAXAKX-UNOMPAQXSA-N
XLogP2.00
TPSA141.14 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]piperidine-4-carboxamide?
The IUPAC name of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide (CID 11430140) is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-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]piperidine-4-carboxamide?
The canonical SMILES for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide is C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)C2CCNCC2)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]piperidine-4-carboxamide?
The InChIKey is DRPJZMIFBAXAKX-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-12(19-16-9-15(27-22(23)31)2-3-17(16)28-21(19)30)18-8-13(10-25-18)11-26-20(29)14-4-6-24-7-5-14/h2-3,8-10,14,24-25H,4-7,11H2,1H3,(H,26,29)(H,28,30)(H3,23,27,31)/b19-12-.
What are the key properties of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide?
N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 6 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]piperidine-4-carboxamide is sourced from PubChem (CID 11430140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).