2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C19H24N4O5 — CID 122093679

IUPAC2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cc(C(=O)OC)c3cc[nH]c3c2)C1
InChIInChI=1S/C19H24N4O5/c1-3-23(10-17(24)25)13-6-11(7-13)21-19(27)22-12-8-15(18(26)28-2)14-4-5-20-16(14)9-12/h4-5,8-9,11,13,20H,3,6-7,10H2,1-2H3,(H,24,25)(H2,21,22,27)
InChIKeyVDPQWIQNXOQVCN-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.01
Rot. Bonds7

About 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122093679) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122093679
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cc(C(=O)OC)c3cc[nH]c3c2)C1
InChIInChI=1S/C19H24N4O5/c1-3-23(10-17(24)25)13-6-11(7-13)21-19(27)22-12-8-15(18(26)28-2)14-4-5-20-16(14)9-12/h4-5,8-9,11,13,20H,3,6-7,10H2,1-2H3,(H,24,25)(H2,21,22,27)
InChIKeyVDPQWIQNXOQVCN-UHFFFAOYSA-N
XLogP2.01
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[3-[(3-methoxy-4-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092361
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122095054
methyl 6-(phenylcarbamoylamino)-1H-indole-4-carboxylate
CID 166209612
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[ethyl-[3-[(4-ethyl-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087509
2-[ethyl-[3-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122090122
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122094518

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122093679) is 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2cc(C(=O)OC)c3cc[nH]c3c2)C1.
What is the InChIKey of 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is VDPQWIQNXOQVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-3-23(10-17(24)25)13-6-11(7-13)21-19(27)22-12-8-15(18(26)28-2)14-4-5-20-16(14)9-12/h4-5,8-9,11,13,20H,3,6-7,10H2,1-2H3,(H,24,25)(H2,21,22,27).
What are the key properties of 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 388.42 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(4-methoxycarbonyl-1H-indol-6-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).