2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

C36H35N5O4 — CID 146294726

IUPAC2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(c1c[nH]c2ccccc12)N(CC1CCN(c2ncc(C(=O)O)cn2)CC1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H35N5O4/c1-23(31-20-37-33-13-7-6-12-30(31)33)41(21-24-14-16-40(17-15-24)35-38-18-25(19-39-35)34(42)43)36(44)45-22-32-28-10-4-2-8-26(28)27-9-3-5-11-29(27)32/h2-13,18-20,23-24,32,37H,14-17,21-22H2,1H3,(H,42,43)
InChIKeyKDFLCDTWCOVIEM-UHFFFAOYSA-N
MW601.71 g/mol
LogP6.88
Rot. Bonds8

About 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 146294726) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID146294726
Molecular FormulaC36H35N5O4
Molecular Weight601.71 g/mol
Exact Mass601.27
IUPAC Name2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC(c1c[nH]c2ccccc12)N(CC1CCN(c2ncc(C(=O)O)cn2)CC1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H35N5O4/c1-23(31-20-37-33-13-7-6-12-30(31)33)41(21-24-14-16-40(17-15-24)35-38-18-25(19-39-35)34(42)43)36(44)45-22-32-28-10-4-2-8-26(28)27-9-3-5-11-29(27)32/h2-13,18-20,23-24,32,37H,14-17,21-22H2,1H3,(H,42,43)
InChIKeyKDFLCDTWCOVIEM-UHFFFAOYSA-N
XLogP6.88
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)butanoate
CID 72631634
2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 58296397
ethyl 2-[4-[[methyl-[(E)-4-phenylbut-3-en-2-yl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 143330581
N-[[1-(5-formylpyrimidin-2-yl)piperidin-4-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 143507246
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 131423946
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 104980247
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
2-(1H-indol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 42653100
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 146294726) is 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is CC(c1c[nH]c2ccccc12)N(CC1CCN(c2ncc(C(=O)O)cn2)CC1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is KDFLCDTWCOVIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-23(31-20-37-33-13-7-6-12-30(31)33)41(21-24-14-16-40(17-15-24)35-38-18-25(19-39-35)34(42)43)36(44)45-22-32-28-10-4-2-8-26(28)27-9-3-5-11-29(27)32/h2-13,18-20,23-24,32,37H,14-17,21-22H2,1H3,(H,42,43).
What are the key properties of 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 601.71 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-(1H-indol-3-yl)ethyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146294726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).