(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide

C25H26N4O3 — CID 25138259

IUPAC(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)C1
InChIInChI=1S/C25H26N4O3/c1-3-12-29-14-21(25(31)28-32)23(15-29)27-24(30)18-10-8-17(9-11-18)13-20-16(2)26-22-7-5-4-6-19(20)22/h1,4-11,21,23,26,32H,12-15H2,2H3,(H,27,30)(H,28,31)/t21-,23+/m0/s1
InChIKeyUCBHULDBBSNWOP-JTHBVZDNSA-N
MW430.51 g/mol
LogP2.24
Rot. Bonds6

About (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide

(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide (PubChem CID 25138259) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
PubChem CID25138259
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
SMILESC#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)C1
InChIInChI=1S/C25H26N4O3/c1-3-12-29-14-21(25(31)28-32)23(15-29)27-24(30)18-10-8-17(9-11-18)13-20-16(2)26-22-7-5-4-6-19(20)22/h1,4-11,21,23,26,32H,12-15H2,2H3,(H,27,30)(H,28,31)/t21-,23+/m0/s1
InChIKeyUCBHULDBBSNWOP-JTHBVZDNSA-N
XLogP2.24
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide (CID 25138259) is (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide is C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)C1.
What is the InChIKey of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
The InChIKey is UCBHULDBBSNWOP-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-12-29-14-21(25(31)28-32)23(15-29)27-24(30)18-10-8-17(9-11-18)13-20-16(2)26-22-7-5-4-6-19(20)22/h1,4-11,21,23,26,32H,12-15H2,2H3,(H,27,30)(H,28,31)/t21-,23+/m0/s1.
What are the key properties of (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide?
(3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-4-[[4-[(2-methyl-1H-indol-3-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide is sourced from PubChem (CID 25138259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).