2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid

C23H28N4O5S — CID 170783357

IUPAC2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](NS(N)(=O)=O)C[C@H]1c1ccccc1C(=O)O
InChIInChI=1S/C23H28N4O5S/c1-14-11-21(32-2)19(17-7-9-25-22(14)17)13-27-10-8-15(26-33(24,30)31)12-20(27)16-5-3-4-6-18(16)23(28)29/h3-7,9,11,15,20,25-26H,8,10,12-13H2,1-2H3,(H,28,29)(H2,24,30,31)/t15-,20+/m1/s1
InChIKeyMMVCICFNQIBAQG-QRWLVFNGSA-N
MW472.57 g/mol
LogP2.68
Rot. Bonds7

About 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid

2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid (PubChem CID 170783357) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
PubChem CID170783357
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](NS(N)(=O)=O)C[C@H]1c1ccccc1C(=O)O
InChIInChI=1S/C23H28N4O5S/c1-14-11-21(32-2)19(17-7-9-25-22(14)17)13-27-10-8-15(26-33(24,30)31)12-20(27)16-5-3-4-6-18(16)23(28)29/h3-7,9,11,15,20,25-26H,8,10,12-13H2,1-2H3,(H,28,29)(H2,24,30,31)/t15-,20+/m1/s1
InChIKeyMMVCICFNQIBAQG-QRWLVFNGSA-N
XLogP2.68
TPSA137.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

formic acid;4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
CID 175517153
2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 141439637
4-[(2S,4R)-4-(cyclopropylmethylamino)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158278
4-[(2R,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-ylamino)piperidin-2-yl]benzoic acid
CID 166158220
methane;4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid;4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 158654570
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
CID 166158439
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166158592
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166762650
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
2-amino-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 176939626
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid?
The IUPAC name of 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid (CID 170783357) is 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid?
The canonical SMILES for 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](NS(N)(=O)=O)C[C@H]1c1ccccc1C(=O)O.
What is the InChIKey of 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid?
The InChIKey is MMVCICFNQIBAQG-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-14-11-21(32-2)19(17-7-9-25-22(14)17)13-27-10-8-15(26-33(24,30)31)12-20(27)16-5-3-4-6-18(16)23(28)29/h3-7,9,11,15,20,25-26H,8,10,12-13H2,1-2H3,(H,28,29)(H2,24,30,31)/t15-,20+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid?
2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 170783357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).