3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide

C23H22N6O3 — CID 91045254

IUPAC3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide
SMILESCc1c(CC(C(N)=O)c2ccncc2)c[nH]c1C=C1C(=O)Nc2ccc(NC(N)=O)cc21
InChIInChI=1S/C23H22N6O3/c1-12-14(8-16(21(24)30)13-4-6-26-7-5-13)11-27-20(12)10-18-17-9-15(28-23(25)32)2-3-19(17)29-22(18)31/h2-7,9-11,16,27H,8H2,1H3,(H2,24,30)(H,29,31)(H3,25,28,32)
InChIKeyVEDNWXHUOWMHAB-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.51
Rot. Bonds6

About 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide

3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide (PubChem CID 91045254) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide.

Molecular Properties

Compound Name3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide
PubChem CID91045254
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide
SMILESCc1c(CC(C(N)=O)c2ccncc2)c[nH]c1C=C1C(=O)Nc2ccc(NC(N)=O)cc21
InChIInChI=1S/C23H22N6O3/c1-12-14(8-16(21(24)30)13-4-6-26-7-5-13)11-27-20(12)10-18-17-9-15(28-23(25)32)2-3-19(17)29-22(18)31/h2-7,9-11,16,27H,8H2,1H3,(H2,24,30)(H,29,31)(H3,25,28,32)
InChIKeyVEDNWXHUOWMHAB-UHFFFAOYSA-N
XLogP2.51
TPSA155.99 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.51
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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Related Compounds

3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 54319103
[3-[[4-(3,4-dimethoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655338
[3-[[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]urea
CID 68655345
[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]urea
CID 141140540
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
[4-methyl-3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]urea
CID 154512244
9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
CID 175924646
5-[[5-[[2-cyano-3-(1H-imidazol-2-yl)prop-2-enoyl]amino]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 141402080
3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate
CID 160996621
(3Z)-5-chloro-3-[[3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59997443
N-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]acetamide
CID 155758920

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
The IUPAC name of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide (CID 91045254) is 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide.
What is the SMILES notation for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
The canonical SMILES for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide is Cc1c(CC(C(N)=O)c2ccncc2)c[nH]c1C=C1C(=O)Nc2ccc(NC(N)=O)cc21.
What is the InChIKey of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
The InChIKey is VEDNWXHUOWMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-12-14(8-16(21(24)30)13-4-6-26-7-5-13)11-27-20(12)10-18-17-9-15(28-23(25)32)2-3-19(17)29-22(18)31/h2-7,9-11,16,27H,8H2,1H3,(H2,24,30)(H,29,31)(H3,25,28,32).
What are the key properties of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide has a molecular weight of 430.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide is sourced from PubChem (CID 91045254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).