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

C29H30ClFN4O2 — CID 58613664

IUPAC(E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c(CN(CCc2c[nH]c3cc(Cl)ccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)c(C)c1F
InChIInChI=1S/C29H30ClFN4O2/c1-17-26(33-18(2)29(17)31)16-35(12-11-21-15-32-25-14-22(30)6-8-23(21)25)27-9-5-20-13-19(3-7-24(20)27)4-10-28(36)34-37/h3-4,6-8,10,13-15,27,32-33,37H,5,9,11-12,16H2,1-2H3,(H,34,36)/b10-4+
InChIKeyPWCFMRBWSSXKRU-ONNFQVAWSA-N
MW521.04 g/mol
LogP6.16
Rot. Bonds8

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

(E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58613664) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 g/mol. Its IUPAC name is (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
PubChem CID58613664
Molecular FormulaC29H30ClFN4O2
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC Name(E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
SMILESCc1[nH]c(CN(CCc2c[nH]c3cc(Cl)ccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)c(C)c1F
InChIInChI=1S/C29H30ClFN4O2/c1-17-26(33-18(2)29(17)31)16-35(12-11-21-15-32-25-14-22(30)6-8-23(21)25)27-9-5-20-13-19(3-7-24(20)27)4-10-28(36)34-37/h3-4,6-8,10,13-15,27,32-33,37H,5,9,11-12,16H2,1-2H3,(H,34,36)/b10-4+
InChIKeyPWCFMRBWSSXKRU-ONNFQVAWSA-N
XLogP6.16
TPSA84.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.16
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 (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58613664) is (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1[nH]c(CN(CCc2c[nH]c3cc(Cl)ccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)c(C)c1F.
What is the InChIKey of (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is PWCFMRBWSSXKRU-ONNFQVAWSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-17-26(33-18(2)29(17)31)16-35(12-11-21-15-32-25-14-22(30)6-8-23(21)25)27-9-5-20-13-19(3-7-24(20)27)4-10-28(36)34-37/h3-4,6-8,10,13-15,27,32-33,37H,5,9,11-12,16H2,1-2H3,(H,34,36)/b10-4+.
What are the key properties of (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 521.04 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(6-chloro-1H-indol-3-yl)ethyl-[(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58613664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).