1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea

C34H38ClFN4O4 — CID 172890543

IUPAC1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea
SMILESCOc1ccc2c(c1)c(CC(=O)N1C[C@H](F)[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H38ClFN4O4/c1-19-26(27-12-25(44-2)7-8-30(27)40(19)32(42)23-3-5-24(35)6-4-23)13-31(41)39-17-28(36)29(18-39)37-33(43)38-34-14-20-9-21(15-34)11-22(10-20)16-34/h3-8,12,20-22,28-29H,9-11,13-18H2,1-2H3,(H2,37,38,43)/t20?,21?,22?,28-,29+,34?/m0/s1
InChIKeyRVFIIFFPXMZUFU-IRRFEDTNSA-N
MW621.15 g/mol
LogP5.66
Rot. Bonds6

About 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea

1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea (PubChem CID 172890543) has the molecular formula C34H38ClFN4O4 and a molecular weight of 621.15 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea
PubChem CID172890543
Molecular FormulaC34H38ClFN4O4
Molecular Weight621.15 g/mol
Exact Mass620.26
IUPAC Name1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea
SMILESCOc1ccc2c(c1)c(CC(=O)N1C[C@H](F)[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C34H38ClFN4O4/c1-19-26(27-12-25(44-2)7-8-30(27)40(19)32(42)23-3-5-24(35)6-4-23)13-31(41)39-17-28(36)29(18-39)37-33(43)38-34-14-20-9-21(15-34)11-22(10-20)16-34/h3-8,12,20-22,28-29H,9-11,13-18H2,1-2H3,(H2,37,38,43)/t20?,21?,22?,28-,29+,34?/m0/s1
InChIKeyRVFIIFFPXMZUFU-IRRFEDTNSA-N
XLogP5.66
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Proglumetacin
CID 4921
LM-4108
CID 4292
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetamide
CID 22633
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
CID 16741227
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1S)-1-(hydroxymethyl)propyl]acetamide
CID 16741228
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(4-fluorophenyl)acetamide
CID 1506603
N-(4-Acetamidophenyl)indomethacin Amide
CID 4090966
1H-Indole-3-acetamide, 1-(4-chlorobenzoyl)-5-methoxy-N,2-dimethyl-
CID 9907429
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(2-hydroxyethyl)acetamide
CID 9908988
Proglumetacin Maleate
CID 5282193
2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(2-hydroxy-2-phenyl-ethyl)-acetamide
CID 44274898
2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea (CID 172890543) is 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea is COc1ccc2c(c1)c(CC(=O)N1C[C@H](F)[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)C1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea?
The InChIKey is RVFIIFFPXMZUFU-IRRFEDTNSA-N. The full InChI is InChI=1S/C34H38ClFN4O4/c1-19-26(27-12-25(44-2)7-8-30(27)40(19)32(42)23-3-5-24(35)6-4-23)13-31(41)39-17-28(36)29(18-39)37-33(43)38-34-14-20-9-21(15-34)11-22(10-20)16-34/h3-8,12,20-22,28-29H,9-11,13-18H2,1-2H3,(H2,37,38,43)/t20?,21?,22?,28-,29+,34?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea?
1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea has a molecular weight of 621.15 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(3R,4S)-1-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-4-fluoropyrrolidin-3-yl]urea is sourced from PubChem (CID 172890543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).