N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide

C31H30N6O5S — CID 89467706

IUPACN-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide
SMILESCN(CN)C(=O)c1ccc(-c2cc3ccc(/C(=N/O)c4cc(CC(=O)NO)c(-c5cccc(O)c5)s4)cc3n2CN)cc1
InChIInChI=1S/C31H30N6O5S/c1-36(16-32)31(40)19-7-5-18(6-8-19)25-12-20-9-10-21(13-26(20)37(25)17-33)29(35-42)27-14-23(15-28(39)34-41)30(43-27)22-3-2-4-24(38)11-22/h2-14,38,41-42H,15-17,32-33H2,1H3,(H,34,39)/b35-29-
InChIKeyDPCKEYCBSWVVPL-MJPNWULPSA-N
MW598.69 g/mol
LogP3.92
Rot. Bonds9

About N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide

N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide (PubChem CID 89467706) has the molecular formula C31H30N6O5S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide
PubChem CID89467706
Molecular FormulaC31H30N6O5S
Molecular Weight598.69 g/mol
Exact Mass598.20
IUPAC NameN-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide
SMILESCN(CN)C(=O)c1ccc(-c2cc3ccc(/C(=N/O)c4cc(CC(=O)NO)c(-c5cccc(O)c5)s4)cc3n2CN)cc1
InChIInChI=1S/C31H30N6O5S/c1-36(16-32)31(40)19-7-5-18(6-8-19)25-12-20-9-10-21(13-26(20)37(25)17-33)29(35-42)27-14-23(15-28(39)34-41)30(43-27)22-3-2-4-24(38)11-22/h2-14,38,41-42H,15-17,32-33H2,1H3,(H,34,39)/b35-29-
InChIKeyDPCKEYCBSWVVPL-MJPNWULPSA-N
XLogP3.92
TPSA179.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide?
The IUPAC name of N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide (CID 89467706) is N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide.
What is the SMILES notation for N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide?
The canonical SMILES for N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide is CN(CN)C(=O)c1ccc(-c2cc3ccc(/C(=N/O)c4cc(CC(=O)NO)c(-c5cccc(O)c5)s4)cc3n2CN)cc1.
What is the InChIKey of N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide?
The InChIKey is DPCKEYCBSWVVPL-MJPNWULPSA-N. The full InChI is InChI=1S/C31H30N6O5S/c1-36(16-32)31(40)19-7-5-18(6-8-19)25-12-20-9-10-21(13-26(20)37(25)17-33)29(35-42)27-14-23(15-28(39)34-41)30(43-27)22-3-2-4-24(38)11-22/h2-14,38,41-42H,15-17,32-33H2,1H3,(H,34,39)/b35-29-.
What are the key properties of N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide?
N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide has a molecular weight of 598.69 g/mol, XLogP of 3.92, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-4-[1-(aminomethyl)-6-[(Z)-N-hydroxy-C-[4-[2-(hydroxyamino)-2-oxoethyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbonimidoyl]indol-2-yl]-N-methylbenzamide is sourced from PubChem (CID 89467706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).