N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide

C22H30ClN5O4 — CID 162680130

IUPACN-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
SMILESCNC(=O)CCN(NC(=O)[C@H](CC(C)C)N(C)C(=O)c1cc2ccccc2[nH]1)C(=O)CCl
InChIInChI=1S/C22H30ClN5O4/c1-14(2)11-18(21(31)26-28(20(30)13-23)10-9-19(29)24-3)27(4)22(32)17-12-15-7-5-6-8-16(15)25-17/h5-8,12,14,18,25H,9-11,13H2,1-4H3,(H,24,29)(H,26,31)/t18-/m0/s1
InChIKeyMRTADSJWVAUGGG-SFHVURJKSA-N
MW463.97 g/mol
LogP1.89
Rot. Bonds9

About N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 162680130) has the molecular formula C22H30ClN5O4 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
PubChem CID162680130
Molecular FormulaC22H30ClN5O4
Molecular Weight463.97 g/mol
Exact Mass463.20
IUPAC NameN-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
SMILESCNC(=O)CCN(NC(=O)[C@H](CC(C)C)N(C)C(=O)c1cc2ccccc2[nH]1)C(=O)CCl
InChIInChI=1S/C22H30ClN5O4/c1-14(2)11-18(21(31)26-28(20(30)13-23)10-9-19(29)24-3)27(4)22(32)17-12-15-7-5-6-8-16(15)25-17/h5-8,12,14,18,25H,9-11,13H2,1-4H3,(H,24,29)(H,26,31)/t18-/m0/s1
InChIKeyMRTADSJWVAUGGG-SFHVURJKSA-N
XLogP1.89
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 43420535
N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162680131
N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739148
3-[(2-chloroacetyl)-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
CID 163708415
N-[(2R)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739271
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163439758
N-(2-methylpropyl)-N-propan-2-yl-1H-indole-2-carboxamide
CID 55026359
N-ethyl-N-(2-methylpropyl)-1H-indole-2-carboxamide
CID 43421005
N-ethyl-N-methyl-1H-indole-2-carboxamide
CID 43421002
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide
CID 60712381
N-(2,2-difluoroethyl)-N-methyl-1H-indole-2-carboxamide
CID 115611586
N-benzyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 113207051

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide (CID 162680130) is N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide is CNC(=O)CCN(NC(=O)[C@H](CC(C)C)N(C)C(=O)c1cc2ccccc2[nH]1)C(=O)CCl.
What is the InChIKey of N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is MRTADSJWVAUGGG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30ClN5O4/c1-14(2)11-18(21(31)26-28(20(30)13-23)10-9-19(29)24-3)27(4)22(32)17-12-15-7-5-6-8-16(15)25-17/h5-8,12,14,18,25H,9-11,13H2,1-4H3,(H,24,29)(H,26,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(2-chloroacetyl)-2-[3-(methylamino)-3-oxopropyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 162680130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).