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

C24H30N6O3 — CID 11453730

IUPACN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CCN2CCCCC2)c[nH]1
InChIInChI=1S/C24H30N6O3/c1-15(22-18-12-17(28-24(25)33)5-6-19(18)29-23(22)32)20-11-16(13-26-20)14-27-21(31)7-10-30-8-3-2-4-9-30/h5-6,11-13,26H,2-4,7-10,14H2,1H3,(H,27,31)(H,29,32)(H3,25,28,33)/b22-15-
InChIKeyUKOYDWAFPPPEKW-JCMHNJIXSA-N
MW450.54 g/mol
LogP2.88
Rot. Bonds7

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

N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide (PubChem CID 11453730) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide
PubChem CID11453730
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide
SMILESC/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CCN2CCCCC2)c[nH]1
InChIInChI=1S/C24H30N6O3/c1-15(22-18-12-17(28-24(25)33)5-6-19(18)29-23(22)32)20-11-16(13-26-20)14-27-21(31)7-10-30-8-3-2-4-9-30/h5-6,11-13,26H,2-4,7-10,14H2,1H3,(H,27,31)(H,29,32)(H3,25,28,33)/b22-15-
InChIKeyUKOYDWAFPPPEKW-JCMHNJIXSA-N
XLogP2.88
TPSA132.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.88
H-Bond Donors ≤ 55
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]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide (CID 11453730) is N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide is C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)CCN2CCCCC2)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]-3-piperidin-1-ylpropanamide?
The InChIKey is UKOYDWAFPPPEKW-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15(22-18-12-17(28-24(25)33)5-6-19(18)29-23(22)32)20-11-16(13-26-20)14-27-21(31)7-10-30-8-3-2-4-9-30/h5-6,11-13,26H,2-4,7-10,14H2,1H3,(H,27,31)(H,29,32)(H3,25,28,33)/b22-15-.
What are the key properties of N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide?
N-[[5-[(1Z)-1-[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrol-3-yl]methyl]-3-piperidin-1-ylpropanamide has a molecular weight of 450.54 g/mol, XLogP of 2.88, 7 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]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 11453730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).