(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid

C35H38ClN5O6 — CID 118720978

IUPAC(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H38ClN5O6/c1-35(2,34(45)39-25-12-9-21(11-14-29(42)43)28(18-25)47-16-15-46-4)40-33(44)23-10-13-26-27(17-23)41(3)31(30(26)22-7-5-6-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,5-8,15-16H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+
InChIKeyZAGVVBQDZWOFKB-SDNWHVSQSA-N
MW660.17 g/mol
LogP6.22
Rot. Bonds12

About (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 118720978) has the molecular formula C35H38ClN5O6 and a molecular weight of 660.17 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID118720978
Molecular FormulaC35H38ClN5O6
Molecular Weight660.17 g/mol
Exact Mass659.25
IUPAC Name(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIInChI=1S/C35H38ClN5O6/c1-35(2,34(45)39-25-12-9-21(11-14-29(42)43)28(18-25)47-16-15-46-4)40-33(44)23-10-13-26-27(17-23)41(3)31(30(26)22-7-5-6-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,5-8,15-16H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+
InChIKeyZAGVVBQDZWOFKB-SDNWHVSQSA-N
XLogP6.22
TPSA144.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.17
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-({1-[(3-Cyclopentyl-1-methyl-2-pyridin-2-yl-1H-indole-6-carbonyl)-amino]cyclobutanecarbonyl}amino)-2-ethoxyphenyl]acrylic acid
CID 11599720
(E)-3-(4-(1-(2-(5-Chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carboxamido)cyclobutane-1-carboxamido)-2-ethoxyphenyl)acrylic acid
CID 11607042
(E)-3-[4-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 58907350
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propan-2-yloxyphenyl]prop-2-enoic acid
CID 11527394
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 11563607
(E)-3-[4-[[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11643037
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11650173
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-propoxyphenyl]prop-2-enoic acid
CID 11650260
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(cyclopropylmethoxy)phenyl]prop-2-enoic acid
CID 11657434
(E)-3-[4-[[1-[[2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
CID 11664582
(E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11714324
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-methoxyphenyl]prop-2-enoic acid
CID 11721295

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid (CID 118720978) is (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid is COCCOc1cc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ncc(Cl)cn4)n(C)c3c2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZAGVVBQDZWOFKB-SDNWHVSQSA-N. The full InChI is InChI=1S/C35H38ClN5O6/c1-35(2,34(45)39-25-12-9-21(11-14-29(42)43)28(18-25)47-16-15-46-4)40-33(44)23-10-13-26-27(17-23)41(3)31(30(26)22-7-5-6-8-22)32-37-19-24(36)20-38-32/h9-14,17-20,22H,5-8,15-16H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/b14-11+.
What are the key properties of (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 660.17 g/mol, XLogP of 6.22, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118720978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).