3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C30H33ClN4O2 — CID 76838077

IUPAC3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1ccc2c(CCN(Cc3[nH]c(Cl)c(C)c3C)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1
InChIInChI=1S/C30H33ClN4O2/c1-18-4-8-24-23(16-32-26(24)14-18)12-13-35(17-27-19(2)20(3)30(31)33-27)28-10-7-22-15-21(5-9-25(22)28)6-11-29(36)34-37/h4-6,8-9,11,14-16,28,32-33,37H,7,10,12-13,17H2,1-3H3,(H,34,36)
InChIKeyMHYUESVRASSMDY-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.33
Rot. Bonds8

About 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838077) has the molecular formula C30H33ClN4O2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID76838077
Molecular FormulaC30H33ClN4O2
Molecular Weight517.07 g/mol
Exact Mass516.23
IUPAC Name3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1ccc2c(CCN(Cc3[nH]c(Cl)c(C)c3C)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1
InChIInChI=1S/C30H33ClN4O2/c1-18-4-8-24-23(16-32-26(24)14-18)12-13-35(17-27-19(2)20(3)30(31)33-27)28-10-7-22-15-21(5-9-25(22)28)6-11-29(36)34-37/h4-6,8-9,11,14-16,28,32-33,37H,7,10,12-13,17H2,1-3H3,(H,34,36)
InChIKeyMHYUESVRASSMDY-UHFFFAOYSA-N
XLogP6.33
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838077) is 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1ccc2c(CCN(Cc3[nH]c(Cl)c(C)c3C)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1.
What is the InChIKey of 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is MHYUESVRASSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2/c1-18-4-8-24-23(16-32-26(24)14-18)12-13-35(17-27-19(2)20(3)30(31)33-27)28-10-7-22-15-21(5-9-25(22)28)6-11-29(36)34-37/h4-6,8-9,11,14-16,28,32-33,37H,7,10,12-13,17H2,1-3H3,(H,34,36).
What are the key properties of 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 517.07 g/mol, XLogP of 6.33, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-3,4-dimethyl-1H-pyrrol-2-yl)methyl-[2-(6-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).