N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide

C26H22ClN9O3 — CID 175509795

IUPACN'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide
SMILESNc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C26H22ClN9O3/c27-17-3-8-23(36-14-30-34-35-36)21(13-17)32-25(38)26(39)33-22(11-15-1-4-18(28)5-2-15)24(37)31-19-6-7-20-16(12-19)9-10-29-20/h1-10,12-14,22,29H,11,28H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyBPVDIQQIBXOZGJ-UHFFFAOYSA-N
MW543.98 g/mol
LogP2.68
Rot. Bonds7

About N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide

N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide (PubChem CID 175509795) has the molecular formula C26H22ClN9O3 and a molecular weight of 543.98 g/mol. Its IUPAC name is N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide
PubChem CID175509795
Molecular FormulaC26H22ClN9O3
Molecular Weight543.98 g/mol
Exact Mass543.15
IUPAC NameN'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide
SMILESNc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C26H22ClN9O3/c27-17-3-8-23(36-14-30-34-35-36)21(13-17)32-25(38)26(39)33-22(11-15-1-4-18(28)5-2-15)24(37)31-19-6-7-20-16(12-19)9-10-29-20/h1-10,12-14,22,29H,11,28H2,(H,31,37)(H,32,38)(H,33,39)
InChIKeyBPVDIQQIBXOZGJ-UHFFFAOYSA-N
XLogP2.68
TPSA172.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-(4-nitrophenyl)propanoyl]amino]benzoic acid
CID 175395691
5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(methylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395584
tert-butyl 5-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-phenylpropanoyl]amino]-1-benzothiophene-2-carboxylate
CID 175509822
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(1H-indol-5-yl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 159271338
tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate
CID 175509769
2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(cyclopropylsulfonylcarbamoylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylic acid
CID 175759287
[4-[[2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]carbamic acid
CID 174598621
4-[(2S)-2-amino-3-(4-benzamidophenyl)-2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]propyl]benzoic acid
CID 175509878
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoic acid
CID 25166809
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(1H-imidazol-2-yl)phenyl]-3-phenylpropanamide
CID 127029802
ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate
CID 156748286
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide
CID 59402128

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide?
The IUPAC name of N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide (CID 175509795) is N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide.
What is the SMILES notation for N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide?
The canonical SMILES for N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide is Nc1ccc(CC(NC(=O)C(=O)Nc2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide?
The InChIKey is BPVDIQQIBXOZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN9O3/c27-17-3-8-23(36-14-30-34-35-36)21(13-17)32-25(38)26(39)33-22(11-15-1-4-18(28)5-2-15)24(37)31-19-6-7-20-16(12-19)9-10-29-20/h1-10,12-14,22,29H,11,28H2,(H,31,37)(H,32,38)(H,33,39).
What are the key properties of N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide?
N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide has a molecular weight of 543.98 g/mol, XLogP of 2.68, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-aminophenyl)-1-(1H-indol-5-ylamino)-1-oxopropan-2-yl]-N-[5-chloro-2-(tetrazol-1-yl)phenyl]oxamide is sourced from PubChem (CID 175509795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).